3-amino-4-(furan-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 275067
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(c(c(c[nH]1)Cc1occc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]cc(c1N)Cc1ccco1
• InChI: InChI=1S/C10H10N2O3/c11-8-6(4-7-2-1-3-15-7)5-12-9(8)10(13)14/h1-3,5,12H,4,11H2,(H,13,14)
• InChIKey: AUUIVYYUQCJIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(furan-2-ylmethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-(furan-2-ylmethyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 3-amino-4-(furan-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD18839083
• PubChem SID: 164330977
• PubChem CID: 54593509

CALCULATED PROPERTIES

• Acid pKa: 4.4682126
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.37891522
• LogD (pH = 7.4): -1.3865845
• Log P: 1.4479213
• Molar Refractivity: 54.933 cm^3
• Polarizability: 19.797235 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%